3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole

C12H6ClF7N2 — CID 18791016

IUPAC3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole
SMILESCn1nc(-c2ccc(Cl)cc2F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C12H6ClF7N2/c1-22-10(12(18,19)20)8(11(15,16)17)9(21-22)6-3-2-5(13)4-7(6)14/h2-4H,1H3
InChIKeyHRZCBWVJYNMINQ-UHFFFAOYSA-N
MW346.63 g/mol
LogP4.92
Rot. Bonds1

About 3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole

3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole (PubChem CID 18791016) has the molecular formula C12H6ClF7N2 and a molecular weight of 346.63 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole
PubChem CID18791016
Molecular FormulaC12H6ClF7N2
Molecular Weight346.63 g/mol
Exact Mass346.01
IUPAC Name3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole
SMILESCn1nc(-c2ccc(Cl)cc2F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C12H6ClF7N2/c1-22-10(12(18,19)20)8(11(15,16)17)9(21-22)6-3-2-5(13)4-7(6)14/h2-4H,1H3
InChIKeyHRZCBWVJYNMINQ-UHFFFAOYSA-N
XLogP4.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.63
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole (CID 18791016) is 3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole is Cn1nc(-c2ccc(Cl)cc2F)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole?
The InChIKey is HRZCBWVJYNMINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF7N2/c1-22-10(12(18,19)20)8(11(15,16)17)9(21-22)6-3-2-5(13)4-7(6)14/h2-4H,1H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole?
3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole has a molecular weight of 346.63 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole is sourced from PubChem (CID 18791016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).